# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_znaza180km
_database_code_depnum_ccdc_archive 'CCDC 1492687'
_audit_update_record             
;
2016-07-12 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
     bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 N10 S2 Zn'
_chemical_formula_weight         754.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1007(6)
_cell_length_b                   14.3389(10)
_cell_length_c                   17.1477(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.055(4)
_cell_angle_gamma                90.00
_cell_volume                     3703.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    14693
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1

_exptl_crystal_description       cube-shaped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_T_max  0.7097
_exptl_absorpt_process_details   scalepack

_exptl_special_details           
;
 This experiment does not claim to be full or nearly data collection, 
                                 its'aim being to analyse the evolution of partial collection of data, 
                                 always carried out over the same part of reciprocal space, 
                                 and over a large scale of temperature.
                                 This  explain the poor completness of data as well as the low theta(max) value, 
                                 the low number of unique reflexions collected.
                                 In ordre to obtain significant intensities with an exposure time relatively short, 
                                 a crystal of neutron size was used. As the aim is to compare the diffraction data 
                                 always obtained from the same part of the crystal at different temperature, 
                                 problems of intensity scale are not considered to be of prior importance.
                                 The authors are aware that the (phenylazo)aniline are disordered (conformationnal disorder 
                                 over two sites), this explain problems faced with the Hirshfeld Rigid-Bond Test for atoms of
                                 these ligands, as well as the one of small average C-C bond distance in their phenyl groups, 
                                 or the one of High Ueq as Compared to Neighbors for atoms of these ligands,
                                 but modelling this two conformations is over the scope 
  of this study of partial data collections.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6271
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4832
_reflns_number_gt                4218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'Shelxs-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997) and Mercury (CCDC)'
_computing_publication_material  'shelxl-97 (Sheldrick, 1997)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0504P)²+6.4038P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4832
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn01 Zn 0.71490(3) 0.28425(3) 0.44665(2) 0.03653(17) Uani 1 1 d . . .
S1 S 0.80766(7) 0.50005(8) 0.64742(5) 0.0438(3) Uani 1 1 d . . .
S2 S 0.56288(8) 0.07210(8) 0.60427(6) 0.0518(3) Uani 1 1 d . . .
N9 N 1.0917(3) 0.3955(2) 0.1856(2) 0.0528(10) Uani 1 1 d . . .
N7 N 0.7769(2) 0.3743(3) 0.52479(19) 0.0482(9) Uani 1 1 d . . .
N2 N 0.7312(2) 0.3809(2) 0.33832(16) 0.0303(7) Uani 1 1 d . . .
C29 C 1.1681(3) 0.4096(3) 0.1346(3) 0.0529(12) Uani 1 1 d . . .
N3 N 0.6734(2) 0.1882(2) 0.34279(16) 0.0326(7) Uani 1 1 d . . .
N1 N 0.8322(2) 0.2132(2) 0.41990(17) 0.0365(8) Uani 1 1 d . . .
C1 C 0.8047(2) 0.3864(2) 0.29126(19) 0.0316(8) Uani 1 1 d . . .
C3 C 0.7890(2) 0.4263(3) 0.5763(2) 0.0370(9) Uani 1 1 d . . .
N4 N 0.5923(2) 0.3591(2) 0.42743(18) 0.0424(8) Uani 1 1 d . . .
C12 C 0.6232(3) 0.1441(3) 0.55835(19) 0.0377(9) Uani 1 1 d . . .
C8 C 0.8885(3) 0.4000(3) 0.3277(2) 0.0370(9) Uani 1 1 d . . .
H8 H 0.8957 0.4065 0.3829 0.044 Uiso 1 1 calc R . .
C10 C 0.9112(3) 0.2218(3) 0.4598(2) 0.0438(10) Uani 1 1 d . . .
H10 H 0.9142 0.2546 0.5081 0.053 Uiso 1 1 calc R . .
N10 N 1.0213(3) 0.4016(3) 0.1484(2) 0.0598(10) Uani 1 1 d . . .
C15 C 0.5811(3) 0.4107(3) 0.3611(2) 0.0402(10) Uani 1 1 d . . .
C4 C 0.6578(3) 0.4192(3) 0.3150(2) 0.0361(9) Uani 1 1 d . . .
H4 H 0.6533 0.4533 0.2674 0.043 Uiso 1 1 calc R . .
C6 C 0.8296(3) 0.1643(3) 0.3523(2) 0.0344(9) Uani 1 1 d . . .
C2 C 0.5869(3) 0.1795(3) 0.3061(2) 0.0358(9) Uani 1 1 d . . .
C11 C 0.5197(3) 0.1559(3) 0.3539(2) 0.0441(10) Uani 1 1 d . . .
H11 H 0.5337 0.1428 0.4077 0.053 Uiso 1 1 calc R . .
C23 C 0.7950(3) 0.3745(3) 0.2106(2) 0.0435(10) Uani 1 1 d . . .
H23 H 0.7378 0.3632 0.1856 0.052 Uiso 1 1 calc R . .
N5 N 0.6663(3) 0.1953(3) 0.52592(19) 0.0556(10) Uani 1 1 d . . .
C13 C 0.8676(3) 0.3791(3) 0.1671(2) 0.0511(11) Uani 1 1 d . . .
H13 H 0.8605 0.3721 0.1119 0.061 Uiso 1 1 calc R . .
C18 C 0.9036(3) 0.1268(3) 0.3230(2) 0.0450(10) Uani 1 1 d . . .
H18 H 0.8994 0.0936 0.2749 0.054 Uiso 1 1 calc R . .
C9 C 0.9498(3) 0.3936(3) 0.2028(2) 0.0435(10) Uani 1 1 d . . .
C17 C 0.0334(3) 0.1151(3) 0.0773(3) 0.0468(11) Uani 1 1 d . . .
H17 H -0.0265 0.1042 0.0589 0.056 Uiso 1 1 calc R . .
C7 C 0.9612(3) 0.4041(3) 0.2837(2) 0.0435(10) Uani 1 1 d . . .
H7 H 1.0188 0.4141 0.3084 0.052 Uiso 1 1 calc R . .
N8 N 0.3164(3) 0.1613(2) 0.2218(2) 0.0527(9) Uani 1 1 d . . .
C38 C 0.4313(4) 0.4437(4) 0.3868(4) 0.0788(17) Uani 1 1 d . . .
H38 H 0.3757 0.4721 0.3728 0.095 Uiso 1 1 calc R . .
C32 C 0.5012(3) 0.4525(3) 0.3389(3) 0.0586(12) Uani 1 1 d . . .
H32 H 0.4940 0.4870 0.2916 0.070 Uiso 1 1 calc R . .
C16 C 0.4786(3) 0.1951(3) 0.1976(2) 0.0477(11) Uani 1 1 d . . .
H16 H 0.4643 0.2090 0.1440 0.057 Uiso 1 1 calc R . .
C5 C 0.7397(3) 0.1521(3) 0.3125(2) 0.0353(9) Uani 1 1 d . . .
H5 H 0.7319 0.1179 0.2651 0.042 Uiso 1 1 calc R . .
C14 C 0.5664(3) 0.2002(3) 0.2282(2) 0.0415(10) Uani 1 1 d . . .
H14 H 0.6120 0.2179 0.1957 0.050 Uiso 1 1 calc R . .
C20 C 0.9878(3) 0.1852(3) 0.4342(3) 0.0517(12) Uani 1 1 d . . .
H20 H 1.0426 0.1925 0.4645 0.062 Uiso 1 1 calc R . .
C22 C 0.4323(3) 0.1514(3) 0.3231(3) 0.0507(11) Uani 1 1 d . . .
H22 H 0.3865 0.1356 0.3560 0.061 Uiso 1 1 calc R . .
C27 C 0.1006(3) 0.0966(3) 0.0303(3) 0.0528(12) Uani 1 1 d . . .
H27 H 0.0869 0.0739 -0.0211 0.063 Uiso 1 1 calc R . .
C24 C 0.9847(3) 0.1382(3) 0.3647(3) 0.0529(11) Uani 1 1 d . . .
H24 H 1.0374 0.1138 0.3453 0.063 Uiso 1 1 calc R . .
C21 C 0.2079(3) 0.1419(3) 0.1308(3) 0.0460(10) Uani 1 1 d . . .
C35 C 1.3231(3) 0.4036(3) 0.1289(3) 0.0581(12) Uani 1 1 d . . .
H35 H 1.3801 0.3892 0.1529 0.070 Uiso 1 1 calc R . .
C28 C 0.0528(3) 0.1497(3) 0.1514(3) 0.0537(11) Uani 1 1 d . . .
H28 H 0.0063 0.1640 0.1841 0.064 Uiso 1 1 calc R . .
C36 C 1.2335(4) 0.4589(4) 0.0175(3) 0.0642(13) Uani 1 1 d . . .
H36 H 1.2282 0.4828 -0.0343 0.077 Uiso 1 1 calc R . .
C26 C 0.5243(3) 0.3519(3) 0.4726(3) 0.0604(13) Uani 1 1 d . . .
H26 H 0.5323 0.3164 0.5193 0.073 Uiso 1 1 calc R . .
C19 C 0.4118(3) 0.1698(3) 0.2450(2) 0.0432(10) Uani 1 1 d . . .
N6 N 0.3038(2) 0.1515(3) 0.1520(2) 0.0522(9) Uani 1 1 d . . .
C31 C 0.4439(4) 0.3930(4) 0.4551(4) 0.0770(16) Uani 1 1 d . . .
H31 H 0.3974 0.3868 0.4892 0.092 Uiso 1 1 calc R . .
C33 C 1.3160(4) 0.4381(3) 0.0534(3) 0.0630(13) Uani 1 1 d . . .
H33 H 1.3679 0.4476 0.0262 0.076 Uiso 1 1 calc R . .
C34 C 1.2492(3) 0.3897(3) 0.1698(3) 0.0581(12) Uani 1 1 d . . .
H34 H 1.2548 0.3664 0.2218 0.070 Uiso 1 1 calc R . .
C30 C 0.1875(3) 0.1104(3) 0.0562(3) 0.0517(11) Uani 1 1 d . . .
H30 H 0.2335 0.0982 0.0226 0.062 Uiso 1 1 calc R . .
C25 C 0.1411(3) 0.1635(3) 0.1782(3) 0.0556(12) Uani 1 1 d . . .
H25 H 0.1552 0.1877 0.2291 0.067 Uiso 1 1 calc R . .
C37 C 1.1578(3) 0.4442(3) 0.0588(3) 0.0621(13) Uani 1 1 d . . .
H37 H 1.1004 0.4576 0.0353 0.074 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 N5 2.038(4) . ?
Zn01 N7 2.040(3) . ?
Zn01 N1 2.121(3) . ?
Zn01 N4 2.145(3) . ?
Zn01 N3 2.303(3) . ?
Zn01 N2 2.345(3) . ?
S1 C3 1.624(4) . ?
S2 C12 1.618(4) . ?
N9 N10 1.204(5) . ?
N9 C29 1.511(6) . ?
N7 C3 1.160(5) . ?
N2 C4 1.275(5) . ?
N2 C1 1.420(5) . ?
C29 C34 1.356(7) . ?
C29 C37 1.390(7) . ?
N3 C5 1.270(5) . ?
N3 C2 1.414(5) . ?
N1 C10 1.338(5) . ?
N1 C6 1.353(5) . ?
C1 C8 1.384(5) . ?
C1 C23 1.391(5) . ?
N4 C26 1.333(5) . ?
N4 C15 1.357(5) . ?
C12 N5 1.150(5) . ?
C8 C7 1.377(6) . ?
C8 H8 0.9500 . ?
C10 C20 1.371(6) . ?
C10 H10 0.9500 . ?
N10 C9 1.481(6) . ?
C15 C32 1.376(6) . ?
C15 C4 1.453(6) . ?
C4 H4 0.9500 . ?
C6 C18 1.368(6) . ?
C6 C5 1.486(5) . ?
C2 C14 1.381(5) . ?
C2 C11 1.391(6) . ?
C11 C22 1.388(5) . ?
C11 H11 0.9500 . ?
C23 C13 1.371(6) . ?
C23 H23 0.9500 . ?
C13 C9 1.361(6) . ?
C13 H13 0.9500 . ?
C18 C24 1.383(6) . ?
C18 H18 0.9500 . ?
C9 C7 1.395(6) . ?
C17 C27 1.366(6) . ?
C17 C28 1.376(6) . ?
C17 H17 0.9500 . ?
C7 H7 0.9500 . ?
N8 N6 1.208(5) . ?
N8 C19 1.473(5) . ?
C38 C31 1.379(8) . ?
C38 C32 1.388(7) . ?
C38 H38 0.9500 . ?
C32 H32 0.9500 . ?
C16 C19 1.387(6) . ?
C16 C14 1.394(6) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C14 H14 0.9500 . ?
C20 C24 1.369(6) . ?
C20 H20 0.9500 . ?
C22 C19 1.379(6) . ?
C22 H22 0.9500 . ?
C27 C30 1.370(6) . ?
C27 H27 0.9500 . ?
C24 H24 0.9500 . ?
C21 C30 1.370(6) . ?
C21 C25 1.375(6) . ?
C21 N6 1.474(5) . ?
C35 C34 1.374(6) . ?
C35 C33 1.382(7) . ?
C35 H35 0.9500 . ?
C28 C25 1.394(6) . ?
C28 H28 0.9500 . ?
C36 C33 1.383(7) . ?
C36 C37 1.402(7) . ?
C36 H36 0.9500 . ?
C26 C31 1.363(7) . ?
C26 H26 0.9500 . ?
C31 H31 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn01 N7 97.38(14) . . ?
N5 Zn01 N1 100.88(14) . . ?
N7 Zn01 N1 95.42(13) . . ?
N5 Zn01 N4 93.94(15) . . ?
N7 Zn01 N4 97.76(13) . . ?
N1 Zn01 N4 158.70(11) . . ?
N5 Zn01 N3 92.87(13) . . ?
N7 Zn01 N3 166.81(13) . . ?
N1 Zn01 N3 74.42(11) . . ?
N4 Zn01 N3 89.76(12) . . ?
N5 Zn01 N2 164.02(13) . . ?
N7 Zn01 N2 94.41(12) . . ?
N1 Zn01 N2 88.66(11) . . ?
N4 Zn01 N2 73.74(12) . . ?
N3 Zn01 N2 77.25(10) . . ?
N10 N9 C29 111.4(4) . . ?
C3 N7 Zn01 161.2(3) . . ?
C4 N2 C1 119.7(3) . . ?
C4 N2 Zn01 111.4(2) . . ?
C1 N2 Zn01 127.8(2) . . ?
C34 C29 C37 122.0(4) . . ?
C34 C29 N9 114.6(4) . . ?
C37 C29 N9 123.4(5) . . ?
C5 N3 C2 120.8(3) . . ?
C5 N3 Zn01 112.3(2) . . ?
C2 N3 Zn01 126.1(2) . . ?
C10 N1 C6 117.1(3) . . ?
C10 N1 Zn01 125.0(3) . . ?
C6 N1 Zn01 117.4(2) . . ?
C8 C1 C23 119.7(3) . . ?
C8 C1 N2 118.5(3) . . ?
C23 C1 N2 121.7(3) . . ?
N7 C3 S1 178.7(4) . . ?
C26 N4 C15 118.3(4) . . ?
C26 N4 Zn01 124.3(3) . . ?
C15 N4 Zn01 117.2(3) . . ?
N5 C12 S2 179.8(4) . . ?
C7 C8 C1 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C1 C8 H8 120.1 . . ?
N1 C10 C20 122.9(4) . . ?
N1 C10 H10 118.5 . . ?
C20 C10 H10 118.5 . . ?
N9 N10 C9 108.5(4) . . ?
N4 C15 C32 121.6(4) . . ?
N4 C15 C4 116.4(3) . . ?
C32 C15 C4 122.0(4) . . ?
N2 C4 C15 120.2(3) . . ?
N2 C4 H4 119.9 . . ?
C15 C4 H4 119.9 . . ?
N1 C6 C18 123.0(3) . . ?
N1 C6 C5 115.1(3) . . ?
C18 C6 C5 121.9(3) . . ?
C14 C2 C11 120.0(3) . . ?
C14 C2 N3 123.2(3) . . ?
C11 C2 N3 116.6(3) . . ?
C22 C11 C2 120.0(4) . . ?
C22 C11 H11 120.0 . . ?
C2 C11 H11 120.0 . . ?
C13 C23 C1 120.2(4) . . ?
C13 C23 H23 119.9 . . ?
C1 C23 H23 119.9 . . ?
C12 N5 Zn01 164.7(3) . . ?
C9 C13 C23 120.1(4) . . ?
C9 C13 H13 120.0 . . ?
C23 C13 H13 120.0 . . ?
C6 C18 C24 118.7(4) . . ?
C6 C18 H18 120.7 . . ?
C24 C18 H18 120.7 . . ?
C13 C9 C7 120.7(4) . . ?
C13 C9 N10 114.3(4) . . ?
C7 C9 N10 125.0(4) . . ?
C27 C17 C28 119.8(4) . . ?
C27 C17 H17 120.1 . . ?
C28 C17 H17 120.1 . . ?
C8 C7 C9 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
C9 C7 H7 120.3 . . ?
N6 N8 C19 111.1(4) . . ?
C31 C38 C32 119.1(5) . . ?
C31 C38 H38 120.5 . . ?
C32 C38 H38 120.5 . . ?
C15 C32 C38 119.0(5) . . ?
C15 C32 H32 120.5 . . ?
C38 C32 H32 120.5 . . ?
C19 C16 C14 120.3(4) . . ?
C19 C16 H16 119.9 . . ?
C14 C16 H16 119.9 . . ?
N3 C5 C6 119.1(3) . . ?
N3 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C2 C14 C16 119.7(4) . . ?
C2 C14 H14 120.1 . . ?
C16 C14 H14 120.1 . . ?
C24 C20 C10 119.3(4) . . ?
C24 C20 H20 120.3 . . ?
C10 C20 H20 120.3 . . ?
C19 C22 C11 120.2(4) . . ?
C19 C22 H22 119.9 . . ?
C11 C22 H22 119.9 . . ?
C17 C27 C30 121.0(4) . . ?
C17 C27 H27 119.5 . . ?
C30 C27 H27 119.5 . . ?
C20 C24 C18 118.9(4) . . ?
C20 C24 H24 120.6 . . ?
C18 C24 H24 120.6 . . ?
C30 C21 C25 120.0(4) . . ?
C30 C21 N6 114.4(4) . . ?
C25 C21 N6 125.6(4) . . ?
C34 C35 C33 121.2(5) . . ?
C34 C35 H35 119.4 . . ?
C33 C35 H35 119.4 . . ?
C17 C28 C25 119.4(4) . . ?
C17 C28 H28 120.3 . . ?
C25 C28 H28 120.3 . . ?
C33 C36 C37 118.9(5) . . ?
C33 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
N4 C26 C31 123.3(5) . . ?
N4 C26 H26 118.4 . . ?
C31 C26 H26 118.4 . . ?
C22 C19 C16 119.8(4) . . ?
C22 C19 N8 113.2(4) . . ?
C16 C19 N8 127.0(4) . . ?
N8 N6 C21 109.8(4) . . ?
C26 C31 C38 118.8(5) . . ?
C26 C31 H31 120.6 . . ?
C38 C31 H31 120.6 . . ?
C35 C33 C36 120.1(5) . . ?
C35 C33 H33 119.9 . . ?
C36 C33 H33 119.9 . . ?
C29 C34 C35 118.8(5) . . ?
C29 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C27 C30 C21 119.8(4) . . ?
C27 C30 H30 120.1 . . ?
C21 C30 H30 120.1 . . ?
C21 C25 C28 119.9(4) . . ?
C21 C25 H25 120.0 . . ?
C28 C25 H25 120.0 . . ?
C29 C37 C36 119.0(5) . . ?
C29 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?

_diffrn_measured_fraction_theta_max 0.739
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.739
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.053
